hello every body!!!
can Abinit calculate internal parameter u (anion displacement)?? or should i isert it in coordinates at the beginnig of the calculation??
Best Regards
Malika DERGAL
anion displacement
Moderator: bguster
Re: anion displacement
Not sure I understand your question--you have to start with a specific structure, but then there are various ways you can relax the structure and/or do AIMD with abinit.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Re: anion displacement
Hello, thank you for the reply
i'am working on a chalcopyrite structure of CuInSe2.
best regards
i'am working on a chalcopyrite structure of CuInSe2.
best regards